List of works - Hannes Jónsson

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

scientific article (publication date: 15 October 1999)

A method for finding the ridge between saddle points applied to rare event rate estimates

article

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.

scientific article published on 7 December 2011

A transferable H2O interaction potential based on a single center multipole expansion: SCME ⬇️

scientific article published on August 15, 2013

Absorption and Resonance Raman Study of the2B1(X)−2A2(A) Transition of Chlorine Dioxide in the Gas Phase

An embedded atom method potential for the h.c.p. metal Zr

article published in 1995

Application to large systems: general discussion

scientific article

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt

scientific article published in February 2019

Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped Graphene

scientific article published on 22 September 2021

Atom scattering as a quantitative surface probe: Noble-gas monolayer and bilayer adsorbed on graphite

scholarly article in Physical Review B, vol. 30 no. 8, October 1984

Atomic Scale Formation Mechanism of Edge Dislocation Relieving Lattice Strain in a GeSi overlayer on Si(001).

scientific article published on 20 September 2017

Atomic scale simulations of heterogeneous electrocatalysis: recent advances

Atomic structure of β-SiC(100) surfaces: an ab initio study

scholarly article by Hong Yan et al published June 1995 in Surface Science

Calculations of Product Selectivity in Electrochemical CO2 Reduction

Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculations

article

Calculations of magnetic states and minimum energy paths of transitions using a noncollinear extension of the Alexander-Anderson model and a magnetic force theorem ⬇️

article

Characterization of exciton self-trapping in amorphous silica

Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

scientific article published on 16 March 2016

Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states

scientific article

Cleavage and recovery of molecular water in silica

scientific article published in June 2005

Coherence in nonradiative transitions: internal conversion in Rydberg-excited N-methyl and N-ethyl morpholine

scientific article published on 25 September 2017

Combined experimental and theoretical study on the nature and the metastable decay pathways of the amino acid ion fragment [M-H]-.

scientific article

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

scientific article published on 23 April 2009

Comparison of methods for finding saddle points without knowledge of the final states

scientific article published on 01 November 2004

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

scientific article published on 27 May 2016

Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals

scientific article published in February 2015

Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals

scientific article published in September 2015

Creating a regular array of metal-complexing molecules on an insulator surface at room temperature

scientific article published on 21 December 2020

Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface

scientific article published on 6 December 2018

Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

scientific article published on 07 December 2018

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

scientific article published on 30 May 2007

Development and evaluation of a thermodynamic dataset for phases of interest in CO2 mineral sequestration in basaltic rocks

scholarly article

Diffusion and Island formation on the ice Ih basal plane surface

article published in 2001

Diffusion of Ge below the Si(100) Surface: Theory and Experiment

scientific article published in Physical Review Letters

Dimer and String Formation during Low Temperature Silicon Deposition on Si(100)

scientific article published on 01 August 1996

Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems

scientific article published in 2021

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

scientific article published on 28 July 2016

Effect of hydrogen adsorption on the magnetic properties of a surface nanocluster of iron

scholarly article in Physical Review B, vol. 88 no. 21, December 2013

Efficient Optimization Method for Finding Minimum Energy Paths of Magnetic Transitions

scientific article published on 21 April 2020

Efficient Sampling of Saddle Points with the Minimum-Mode Following Method

Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrier ⬇️

scientific article published in September 2016

Efficient evaluation of atom tunneling combined with electronic structure calculations

scientific article published in March 2018

Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations

scientific article published on 30 August 2021

Elastic scattering of light atoms from physisorbed overlayers. What are the non-additive many-body corrections?

article

Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations

scientific article published on 24 July 2019

Excess energy of grain-boundary trijunctions: an atomistic simulation study

Experimental and Theoretical Study of the Rotation of Si Ad-dimers on the Si(100) Surface

scientific article published in Physical Review Letters

Experimental and theoretical study of the metastable decay of negatively charged nucleosides in the gas phase.

scientific article

Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111).

scientific article published in December 2016

Finding mechanism of transitions in complex systems: formation and migration of dislocation kinks in a silicon crystal

scientific article published on 30 January 2009

Fundamentals: general discussion

scientific article published on 12 December 2016

Generalized path integral based quantum transition state theory

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

scientific article published on 30 October 2017

Harmonic transition-state theory of thermal spin transitions

scholarly article in Physical Review B, vol. 85 no. 18, May 2012

Hydrogen adsorption and desorption at the Pt(110)-(1×2) surface: experimental and theoretical study

scientific article published on 01 May 2013

Hydrogen atom scattering from physisorbed overlayers

Icosahedral ordering in the Lennard-Jones liquid and glass

scientific article published on 01 May 1988

Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms

article

Improved Minimum Mode Following Method for Finding First Order Saddle Points

scientific article published on 13 December 2016

Investigation of the reliability of density functional methods: Reaction and activation energies for Si–Si bond cleavage and H2 elimination from silanes

Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes

scientific article published on 01 October 2012

Long time scale simulation of a grain boundary in copper

Long-Time Scale Simulations of Tunneling-Assisted Diffusion of Hydrogen on Ice Surfaces at Low Temperature

article published in 2017

Long-timescale simulations of diffusion in molecular solids.

scientific article published on 10 July 2012

Low-temperature homoepitaxial growth of Pt(111) in simulated vapor deposition

scientific article published on 01 January 1994

Magnetic exchange force microscopy: theoretical analysis of induced magnetization reversals

scientific article published on 31 August 2017

Many-body corrections to the intermolecular interaction probed with atom-surface scattering

scientific article published on 01 July 1986

Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set

scientific article published on 06 July 2021

Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation ⬇️

Migration of O vacancies in α-quartz: The effect of excitons and electron holes

scholarly article in Physical Review B, vol. 64 no. 13, September 2001

Minimum Mode Saddle Point Searches Using Gaussian Process Regression with Inverse-Distance Covariance Function

scientific article published on 19 December 2019

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

article

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Molecular dynamics simulations of a pressure‐induced glass transition

article

Molecular rearrangement reactions in the gas phase triggered by electron attachment

scientific article published in April 2013

Multidimensional reactive transport modeling of CO2 mineral sequestration in basalts at the Hellisheidi geothermal field, Iceland

scholarly article by E.S.P. Aradóttir et al published July 2012 in International Journal of Greenhouse Gas Control

Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes

scientific article published on 21 March 2003

NWChem: Past, present, and future

scientific article published on 01 May 2020

Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Interatomic Distances

scientific article published on 12 November 2019

Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

scientific article published on 18 July 2021

Nudged elastic band calculations accelerated with Gaussian process regression.

scientific article published in October 2017

Observation of Structural Wavepacket Motion: The Umbrella Mode in Rydberg-Excited N-Methyl Morpholine.

scientific article published on 25 July 2017

Optimization of hyperplanar transition states: Application to 2D test problems

Parallel implementation of Γ-point pseudopotential plane-wave DFT with exact exchange

scientific article published in January 2011

Pd diffusion on MgO(100): The role of defects and small cluster mobility

article

Polarizable Embedding with a Transferable H2O Potential Function I: Formulation and Tests on Dimer

scientific article published on 22 November 2019

Polarizable Embedding with a Transferable H2O Potential Function II: Application to (H2O)n Clusters and Liquid Water

scientific article published on 20 November 2019

Potential Energy Surfaces and Rates of Spin Transitions

scientific article published in 2013

Qualitative insight and quantitative analysis of the effect of temperature on the coercivity of a magnetic system

Quantum and thermal effects in H2 dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems

scientific article published on 01 February 1994

Reassignment of 'magic numbers' for Au clusters of decahedral and FCC structural motifs

scientific article published on 28 February 2018

Reentrant mechanism for associative desorption: H2/Pt(110)-(1×2)

scientific article published on 10 April 2012

Removing External Degrees of Freedom from Transition-State Search Methods using Quaternions

scientific article published in March 2015

Reply to: "The diamine cation is not a chemical example where density functional theory fails"

scientific article published in Nature Communications

Self-Interaction Corrected Functional Calculations of a Dipole-Bound Molecular Anion

scientific article

Self-interaction corrected density functional calculations of Rydberg states of molecular clusters: N,N-dimethylisopropylamine

scientific article published in December 2014

Self-interaction corrected density functional calculations of molecular Rydberg states

scientific article published in November 2013

Self-trapped excitons at the quartz(0001) surface

scientific article published on 01 January 2000

Self-trapped excitons in quartz

Si adatom binding and diffusion on the Si(100) surface: Comparison of ab initio, semiempirical and empirical potential results

Silicon AD-Dimer Binding on Si(100)

Simulation of surface processes ⬇️

scientific article published on January 3, 2011

Simulations of the Oxidation and Degradation of Platinum Electrocatalysts

scientific article published on 26 December 2019

Size and shape dependence of thermal spin transitions in nanoislands

scientific article published on 11 January 2013

Small Pd Clusters, up to the Tetramer At Least, Are Highly Mobile on the MgO(100) Surface

scientific article published in Physical Review Letters

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory

scientific article published on 14 November 2011

Structural changes accompanying densification of random hard-sphere packings

scientific article published on 01 June 1993

Structural variations in strained crystalline multilayers

Summary Abstract: Comparison of theory and experiment for scattering of He from CO adsorbed on Au(111) at low coverage

The Effect of Co-adsorbed Water on the Stability and Configuration of Formyl (HCO) and Hydroxymethylidyne (COH) Intermediates on Pt(111): A Density Functional Theory Study

article

The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

scientific article published in September 2012

Theoretical Studies of Self-Diffusion and Dopant Clustering in Semiconductors

scientific article published in September 2002

Theoretical calculations of CH4 and H2 associative desorption from Ni(111): could subsurface hydrogen play an important role?

scientific article published on 01 January 2006

Theoretical calculations of dissociative adsorption of CH4 on an Ir(111) surface

scientific article published on 01 January 2001

Theoretical studies of atomic-scale processes relevant to crystal growth

scientific article published on January 2000

Theory and Applications of Generalized Pipek-Mezey Wannier Functions ⬇️

scientific article

Thermal Diffusion Processes in Metal-Tip-Surface Interactions: Contact Formation and Adatom Mobility

scientific article published on 01 December 1996

Transition state theory approach to polymer escape from a one dimensional potential well

scientific article published in June 2015

Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solution

scientific article published on 9 October 2017

Ultrafast structural dynamics in Rydberg excited N,N,N′,N′-tetramethylethylenediamine: conformation dependent electron lone pair interaction and charge delocalization

Unitary Optimization of Localized Molecular Orbitals

scientific article published on 22 November 2013

Variational Density Functional Calculations of Excited States via Direct Optimization

scientific article published on 16 October 2020

Variational calculations of excited states via direct optimization of the orbitals in DFT

scientific article published on 16 September 2020

Variational, Self-Consistent Implementation of the Perdew-Zunger Self-Interaction Correction with Complex Optimal Orbitals

scientific article published on 14 November 2014

What determines the sticking probability of water molecules on ice?

scientific article published on 22 November 2005

List of works by Hannes Jónsson

A dimer method for finding saddle points on high dimensional potential surfaces using only first derivatives

A method for finding the ridge between saddle points applied to rare event rate estimates

A theoretical evaluation of possible transition metal electro-catalysts for N2 reduction.

A transferable H2O interaction potential based on a single center multipole expansion: SCME ⬇️

Absorption and Resonance Raman Study of the2B1(X)−2A2(A) Transition of Chlorine Dioxide in the Gas Phase

An embedded atom method potential for the h.c.p. metal Zr

Application to large systems: general discussion

Assessment of Constant-Potential Implicit Solvation Calculations of Electrochemical Energy Barriers for H2 Evolution on Pt

Assessment of the Accuracy of Density Functionals for Calculating Oxygen Reduction Reaction on Nitrogen-Doped Graphene

Atom scattering as a quantitative surface probe: Noble-gas monolayer and bilayer adsorbed on graphite

Atomic Scale Formation Mechanism of Edge Dislocation Relieving Lattice Strain in a GeSi overlayer on Si(001).

Atomic scale simulations of heterogeneous electrocatalysis: recent advances

Atomic structure of β-SiC(100) surfaces: an ab initio study

Calculations of Product Selectivity in Electrochemical CO2 Reduction

Calculations of dislocation mobility using Nudged Elastic Band method and first principles DFT calculations

Calculations of magnetic states and minimum energy paths of transitions using a noncollinear extension of the Alexander-Anderson model and a magnetic force theorem ⬇️

Characterization of exciton self-trapping in amorphous silica

Charge localization in a diamine cation provides a test of energy functionals and self-interaction correction

Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic states

Cleavage and recovery of molecular water in silica

Coherence in nonradiative transitions: internal conversion in Rydberg-excited N-methyl and N-ethyl morpholine

Combined experimental and theoretical study on the nature and the metastable decay pathways of the amino acid ion fragment [M-H]-.

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

Comparison of methods for finding saddle points without knowledge of the final states

Complex Orbitals, Multiple Local Minima, and Symmetry Breaking in Perdew-Zunger Self-Interaction Corrected Density Functional Theory Calculations

Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals

Correction to variational, self-consistent implementation of the Perdew-Zunger self-interaction correction with complex optimal orbitals

Creating a regular array of metal-complexing molecules on an insulator surface at room temperature

Density Functional Theory Calculations and Thermodynamic Analysis of the Forsterite Mg2SiO4(010) Surface

Density functional theory calculations and thermodynamic analysis of bridgmanite surface structure

Density functional theory calculations for the hydrogen evolution reaction in an electrochemical double layer on the Pt(111) electrode

Development and evaluation of a thermodynamic dataset for phases of interest in CO2 mineral sequestration in basaltic rocks

Diffusion and Island formation on the ice Ih basal plane surface

Diffusion of Ge below the Si(100) Surface: Theory and Experiment

Dimer and String Formation during Low Temperature Silicon Deposition on Si(100)

Direct energy minimization based on exponential transformation in density functional calculations of finite and extended systems

Effect of Complex-Valued Optimal Orbitals on Atomization Energies with the Perdew-Zunger Self-Interaction Correction to Density Functional Theory

Effect of hydrogen adsorption on the magnetic properties of a surface nanocluster of iron

Efficient Optimization Method for Finding Minimum Energy Paths of Magnetic Transitions

Efficient Sampling of Saddle Points with the Minimum-Mode Following Method

Efficient dynamical correction of the transition state theory rate estimate for a flat energy barrier ⬇️

Efficient evaluation of atom tunneling combined with electronic structure calculations

Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations

Elastic scattering of light atoms from physisorbed overlayers. What are the non-additive many-body corrections?

Elucidation of temperature-programmed desorption of high-coverage hydrogen on Pt(211), Pt(221), Pt(533) and Pt(553) based on density functional theory calculations

Excess energy of grain-boundary trijunctions: an atomistic simulation study

Experimental and Theoretical Study of the Rotation of Si Ad-dimers on the Si(100) Surface

Experimental and theoretical study of the metastable decay of negatively charged nucleosides in the gas phase.

Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111).

Finding mechanism of transitions in complex systems: formation and migration of dislocation kinks in a silicon crystal

Fundamentals: general discussion

Generalized path integral based quantum transition state theory

Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex

Harmonic transition-state theory of thermal spin transitions

Hydrogen adsorption and desorption at the Pt(110)-(1×2) surface: experimental and theoretical study

Hydrogen atom scattering from physisorbed overlayers

Icosahedral ordering in the Lennard-Jones liquid and glass

Importance of complex orbitals in calculating the self-interaction-corrected ground state of atoms

Improved Minimum Mode Following Method for Finding First Order Saddle Points

Investigation of the reliability of density functional methods: Reaction and activation energies for Si–Si bond cleavage and H2 elimination from silanes

Local density of states analysis using Bader decomposition for N2 and CO2 adsorbed on Pt(110)-(1 × 2) electrodes

Long time scale simulation of a grain boundary in copper

Long-Time Scale Simulations of Tunneling-Assisted Diffusion of Hydrogen on Ice Surfaces at Low Temperature

Long-timescale simulations of diffusion in molecular solids.

Low-temperature homoepitaxial growth of Pt(111) in simulated vapor deposition

Magnetic exchange force microscopy: theoretical analysis of induced magnetization reversals

Many-body corrections to the intermolecular interaction probed with atom-surface scattering

Method for Calculating Excited Electronic States Using Density Functionals and Direct Orbital Optimization with Real Space Grid or Plane-Wave Basis Set

Method for finding mechanism and activation energy of magnetic transitions, applied to skyrmion and antivortex annihilation ⬇️

Migration of O vacancies in α-quartz: The effect of excitons and electron holes

Minimum Mode Saddle Point Searches Using Gaussian Process Regression with Inverse-Distance Covariance Function

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations

Molecular dynamics simulations of a pressure‐induced glass transition

Molecular rearrangement reactions in the gas phase triggered by electron attachment

Multidimensional reactive transport modeling of CO2 mineral sequestration in basalts at the Hellisheidi geothermal field, Iceland

Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes

NWChem: Past, present, and future

Nudged Elastic Band Calculations Accelerated with Gaussian Process Regression Based on Inverse Interatomic Distances